ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate

C28H29ClF3N3O8 — CID 68919081

About ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate

ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate (PubChem CID 68919081) has the molecular formula C28H29ClF3N3O8 and a molecular weight of 628.00 g/mol. Its IUPAC name is ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
• PubChem CID: 68919081
• Molecular Formula: C28H29ClF3N3O8
• Molecular Weight: 628.00 g/mol
• Exact Mass: 627.16
• IUPAC Name: ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
• SMILES: CCOC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)cc(OCCCOC(C)=O)c2-n2c1nnc2C(F)(F)F
• InChI: InChI=1S/C28H29ClF3N3O8/c1-5-40-22(37)14-21-26-33-34-27(28(30,31)32)35(26)23-18(12-16(29)13-20(23)42-11-7-10-41-15(2)36)24(43-21)17-8-6-9-19(38-3)25(17)39-4/h6,8-9,12-13,21,24H,5,7,10-11,14H2,1-4H3
• InChIKey: AUDLQLCYOBIFPY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 120.23 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.00
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

The IUPAC name of ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate (CID 68919081) is ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

The canonical SMILES for ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate is CCOC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)cc(OCCCOC(C)=O)c2-n2c1nnc2C(F)(F)F.

What is the InChIKey of ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

The InChIKey is AUDLQLCYOBIFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O8/c1-5-40-22(37)14-21-26-33-34-27(28(30,31)32)35(26)23-18(12-16(29)13-20(23)42-11-7-10-41-15(2)36)24(43-21)17-8-6-9-19(38-3)25(17)39-4/h6,8-9,12-13,21,24H,5,7,10-11,14H2,1-4H3.

What are the key properties of ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate has a molecular weight of 628.00 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate is sourced from PubChem (CID 68919081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).